Molecule

ID:96965

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClFN₂
Molecular Mass
160.5766432
Exact Mass
160.0203541
Charge
0
InChI
InChI=1S/C6H6ClFN2/c1-9-6-5(8)2-4(7)3-10-6/h2-3H,1H3,(H,9,10)
InChIKey
UIKWYOPZQKVGKD-UHFFFAOYSA-N
Canonic Smiles
CNc1ncc(cc1F)Cl
Isomeric Smiles
n1c(c(cc(c1)Cl)F)NC
Calculated Properties
JChem
Acid pKa
18.55344
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5692929
LogD (pH = 7.4)
1.5695523
Log P
1.5695556
Molar Refractivity
39.4296
Polarizability
14.066045
Polar Surface Area
24.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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